(4S)-7-cyclopentyl-5-(4-fluorophenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ol

C31H30F4O2 — CID 143542263

IUPAC(4S)-7-cyclopentyl-5-(4-fluorophenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ol
SMILESO[C@H]1CC2(CCC2)Oc2cc(C3CCCC3)c(Cc3ccc(C(F)(F)F)cc3)c(-c3ccc(F)cc3)c21
InChIInChI=1S/C31H30F4O2/c32-23-12-8-21(9-13-23)28-25(16-19-6-10-22(11-7-19)31(33,34)35)24(20-4-1-2-5-20)17-27-29(28)26(36)18-30(37-27)14-3-15-30/h6-13,17,20,26,36H,1-5,14-16,18H2/t26-/m0/s1
InChIKeyZBSQFINFTXYDIX-SANMLTNESA-N
MW510.57 g/mol
LogP8.50
Rot. Bonds4

About (4S)-7-cyclopentyl-5-(4-fluorophenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ol

(4S)-7-cyclopentyl-5-(4-fluorophenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ol (PubChem CID 143542263) has the molecular formula C31H30F4O2 and a molecular weight of 510.57 g/mol. Its IUPAC name is (4S)-7-cyclopentyl-5-(4-fluorophenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ol.

Molecular Properties

Compound Name(4S)-7-cyclopentyl-5-(4-fluorophenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ol
PubChem CID143542263
Molecular FormulaC31H30F4O2
Molecular Weight510.57 g/mol
Exact Mass510.22
IUPAC Name(4S)-7-cyclopentyl-5-(4-fluorophenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ol
SMILESO[C@H]1CC2(CCC2)Oc2cc(C3CCCC3)c(Cc3ccc(C(F)(F)F)cc3)c(-c3ccc(F)cc3)c21
InChIInChI=1S/C31H30F4O2/c32-23-12-8-21(9-13-23)28-25(16-19-6-10-22(11-7-19)31(33,34)35)24(20-4-1-2-5-20)17-27-29(28)26(36)18-30(37-27)14-3-15-30/h6-13,17,20,26,36H,1-5,14-16,18H2/t26-/m0/s1
InChIKeyZBSQFINFTXYDIX-SANMLTNESA-N
XLogP8.50
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.57
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-7-cyclopentyl-5-(4-fluorophenyl)-2,2-dimethyl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydrochromen-4-ol;fluoromethane
CID 143542251
2-cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-quinolin-5-ol
CID 15391919
[(4S)-5-(4-fluorophenyl)-4-hydroxy-7-propan-2-ylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-6-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 58003001
(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclooctane]-4-ol
CID 104948441
2-cyclopentyl-4-(4-fluorophenyl)-7-(phenylmethoxymethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-5-ol
CID 59950733
2-cyclopentyl-4-(4-fluorophenyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol
CID 54315414
2-cyclopentyl-4-thiophen-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol
CID 142825389
(5S)-2-cyclopentyl-4-(4-fluorophenyl)-3-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol
CID 163490270
2-cyclopentyl-4-(4-fluorophenyl)-3-[fluoro-[4-(trifluoromethyl)phenyl]methyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclopropane]-5-ol
CID 54156301
2-cyclopentyl-4-(4-fluorophenyl)-3-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclopropane]-5-ol
CID 54323457
(4R)-6-fluoro-4'-(trifluoromethyl)spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ol
CID 104948425
(4S)-6-fluoro-4'-(trifluoromethyl)spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ol
CID 104948203

Frequently Asked Questions

What is the IUPAC name of (4S)-7-cyclopentyl-5-(4-fluorophenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ol?
The IUPAC name of (4S)-7-cyclopentyl-5-(4-fluorophenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ol (CID 143542263) is (4S)-7-cyclopentyl-5-(4-fluorophenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ol.
What is the SMILES notation for (4S)-7-cyclopentyl-5-(4-fluorophenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ol?
The canonical SMILES for (4S)-7-cyclopentyl-5-(4-fluorophenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ol is O[C@H]1CC2(CCC2)Oc2cc(C3CCCC3)c(Cc3ccc(C(F)(F)F)cc3)c(-c3ccc(F)cc3)c21.
What is the InChIKey of (4S)-7-cyclopentyl-5-(4-fluorophenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ol?
The InChIKey is ZBSQFINFTXYDIX-SANMLTNESA-N. The full InChI is InChI=1S/C31H30F4O2/c32-23-12-8-21(9-13-23)28-25(16-19-6-10-22(11-7-19)31(33,34)35)24(20-4-1-2-5-20)17-27-29(28)26(36)18-30(37-27)14-3-15-30/h6-13,17,20,26,36H,1-5,14-16,18H2/t26-/m0/s1.
What are the key properties of (4S)-7-cyclopentyl-5-(4-fluorophenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ol?
(4S)-7-cyclopentyl-5-(4-fluorophenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ol has a molecular weight of 510.57 g/mol, XLogP of 8.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-cyclopentyl-5-(4-fluorophenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-ol is sourced from PubChem (CID 143542263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).